(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

C33H35F3N2O8 — CID 158743302

IUPAC(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCN2CCc3ccccc3C2)N(C)C(C)=C(COC=O)C1c1ccc(C(F)(F)F)cc1.O=CO/C=C/C(=O)O
InChIInChI=1S/C29H31F3N2O4.C4H4O4/c1-19-24(17-38-18-35)26(21-8-10-23(11-9-21)29(30,31)32)27(28(36)37-3)25(33(19)2)13-15-34-14-12-20-6-4-5-7-22(20)16-34;5-3-8-2-1-4(6)7/h4-11,18,26H,12-17H2,1-3H3;1-3H,(H,6,7)/b;2-1+
InChIKeyIMOOWBVXOADPGA-WLHGVMLRSA-N
MW644.64 g/mol
LogP4.81
Rot. Bonds11

About (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (PubChem CID 158743302) has the molecular formula C33H35F3N2O8 and a molecular weight of 644.64 g/mol. Its IUPAC name is (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
PubChem CID158743302
Molecular FormulaC33H35F3N2O8
Molecular Weight644.64 g/mol
Exact Mass644.23
IUPAC Name(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=C(CCN2CCc3ccccc3C2)N(C)C(C)=C(COC=O)C1c1ccc(C(F)(F)F)cc1.O=CO/C=C/C(=O)O
InChIInChI=1S/C29H31F3N2O4.C4H4O4/c1-19-24(17-38-18-35)26(21-8-10-23(11-9-21)29(30,31)32)27(28(36)37-3)25(33(19)2)13-15-34-14-12-20-6-4-5-7-22(20)16-34;5-3-8-2-1-4(6)7/h4-11,18,26H,12-17H2,1-3H3;1-3H,(H,6,7)/b;2-1+
InChIKeyIMOOWBVXOADPGA-WLHGVMLRSA-N
XLogP4.81
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 160707494
(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175007260
dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
CID 71575763
dimethyl 1,2-dimethyl-6-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575991
dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575870
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175336343
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
1,2-dimethyl-6-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-(2,3,5-trifluoro-4-methylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 138532512
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
CID 167773817

Frequently Asked Questions

What is the IUPAC name of (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The IUPAC name of (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (CID 158743302) is (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The canonical SMILES for (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is COC(=O)C1=C(CCN2CCc3ccccc3C2)N(C)C(C)=C(COC=O)C1c1ccc(C(F)(F)F)cc1.O=CO/C=C/C(=O)O.
What is the InChIKey of (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The InChIKey is IMOOWBVXOADPGA-WLHGVMLRSA-N. The full InChI is InChI=1S/C29H31F3N2O4.C4H4O4/c1-19-24(17-38-18-35)26(21-8-10-23(11-9-21)29(30,31)32)27(28(36)37-3)25(33(19)2)13-15-34-14-12-20-6-4-5-7-22(20)16-34;5-3-8-2-1-4(6)7/h4-11,18,26H,12-17H2,1-3H3;1-3H,(H,6,7)/b;2-1+.
What are the key properties of (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate has a molecular weight of 644.64 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 158743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).